ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate

C11H13F2NO2S — CID 83853852

IUPACethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2c(s1)C(F)(F)CCC2
InChIInChI=1S/C11H13F2NO2S/c1-2-16-9(15)6-8-14-7-4-3-5-11(12,13)10(7)17-8/h2-6H2,1H3
InChIKeyMNCBJJNOAFWYCU-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.68
Rot. Bonds3

About ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate

ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate (PubChem CID 83853852) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate
PubChem CID83853852
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Nameethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2c(s1)C(F)(F)CCC2
InChIInChI=1S/C11H13F2NO2S/c1-2-16-9(15)6-8-14-7-4-3-5-11(12,13)10(7)17-8/h2-6H2,1H3
InChIKeyMNCBJJNOAFWYCU-UHFFFAOYSA-N
XLogP2.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate (CID 83853852) is ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate is CCOC(=O)Cc1nc2c(s1)C(F)(F)CCC2.
What is the InChIKey of ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate?
The InChIKey is MNCBJJNOAFWYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-2-16-9(15)6-8-14-7-4-3-5-11(12,13)10(7)17-8/h2-6H2,1H3.
What are the key properties of ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate?
ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate has a molecular weight of 261.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 83853852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).